3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid

C14H18N2O4 — CID 115293785

IUPAC3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)C2(N)CCOCC2)cccc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9-10(12(17)18)3-2-4-11(9)16-13(19)14(15)5-7-20-8-6-14/h2-4H,5-8,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyGRVCYFZHOVOCJP-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.14
Rot. Bonds3

About 3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid

3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid (PubChem CID 115293785) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
PubChem CID115293785
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)C2(N)CCOCC2)cccc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9-10(12(17)18)3-2-4-11(9)16-13(19)14(15)5-7-20-8-6-14/h2-4H,5-8,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyGRVCYFZHOVOCJP-UHFFFAOYSA-N
XLogP1.14
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(2,3-dichlorophenyl)oxane-4-carboxamide
CID 115293616
2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid
CID 115294490
5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
CID 115294923
4-amino-N-(2-sulfamoylphenyl)oxane-4-carboxamide
CID 115294474
4-amino-N-[2-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 115293483
4-amino-N-(2-cyanophenyl)oxane-4-carboxamide
CID 113280537
2-methyl-3-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63139755
3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid
CID 64683801
4-amino-N-(4-methylphenyl)oxane-4-carboxamide
CID 113280557
4-amino-N-(2-chloro-3-pyridinyl)oxane-4-carboxamide
CID 113280621
5-[(3-aminooxolane-3-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 64892399
3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid
CID 107813404

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid?
The IUPAC name of 3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid (CID 115293785) is 3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid is Cc1c(NC(=O)C2(N)CCOCC2)cccc1C(=O)O.
What is the InChIKey of 3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid?
The InChIKey is GRVCYFZHOVOCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-10(12(17)18)3-2-4-11(9)16-13(19)14(15)5-7-20-8-6-14/h2-4H,5-8,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid?
3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 115293785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).